(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

• ChemBase编号: 6364
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: O=C1[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N1)Cc1ccc(O)cc1
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H]1Cc1ccc(cc1)O
• InChI: InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
• InChIKey: NGPCLOGFGKJCBP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
• IUPAC传统名: (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
• 别名: (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione

登记号

• PubChem SID: 162103445
• PubChem CID: 11267350

理论计算性质

JChem

• Acid pKa: 9.185063
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6323954
• LogD (pH = 7.4): 1.6254615
• Log P: 1.6324841
• 摩尔折射率: 87.7946 cm^3
• 极化性: 33.88409 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.25
• LOG S: -3.35
• 溶解度: 1.47e-01 g/l

详细说明

DrugBank - DB08761

Drug information: experimental